MMsINC Database Search


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MMsINC code: MMs00456248

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCC=C)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O3S/c1-3-10-16-15(18)14-5-4-11-17(14)21(19,20)13-8-6-12(2)7-9-13/h3,6-9,14H,1,4-5,10-11H2,2H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0923 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.99354	SlogP: 1.45032	Reactive groups: 0

Topological Properties
Globularity: 0.0879261	Sterimol/B1: 2.7684	Sterimol/B2: 2.92197	Sterimol/B3: 5.33583
Sterimol/B4: 6.80818	Sterimol/L: 16.7868

Surface and Volume Properties
Accessible surface: 558.718	Positive charged surface: 340.157	Negative charged surface: 218.561	Volume: 290
Hydrophobic surface: 422.322	Hydrophilic surface: 136.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.